GENERAL INFO

Title: 000248639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5FN4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -473.714443601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1492 -3.2826 -0.0808 4.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3285 -45.4367 -50.7878 0.9569 -0.2603 -0.1930

JOB |

Energies

Energy Value Units
SCF Done: -473.714434246 Eh
Zero-point correction 0.099723 Eh
Thermal correction to Energy 0.107011 Eh
Thermal correction to Enthalpy 0.107955 Eh
Thermal correction to Gibbs Free Energy 0.068063 Eh
Sum of electronic and zero-point Energies -473.614712 Eh
Sum of electronic and thermal Energies -473.607423 Eh
Sum of electronic and thermal Enthalpies -473.606479 Eh
Sum of electronic and thermal Free Energies -473.646372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0848 -3.3440 0.0007 4.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6421 -46.0869 -50.7764 0.3340 -0.0004 -0.0067

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